Presentation Title

Enantiomeric Interactions of Glutamine in Zeolite NaY investigated by molecular simulations

Faculty Mentor

Deniz Cizmeciyan

Start Date

23-11-2019 10:45 AM

End Date

23-11-2019 11:30 AM

Location

236

Session

poster 4

Type of Presentation

Poster

Subject Area

physical_mathematical_sciences

Abstract

The practice of separating enantiomers is a prevalent topic for the pharmaceutical industry as well as medicine to prevent detrimental side effects. The purpose of this study is to use zeolites as a vessel to separate enantiomers from one another. Zeolites, being achiral, would adsorb both L and D enantiomers equally well. However, enantiomeric separation would potentially be possible by starting with an enantiomerically enriched solution only if the adsorbed enantiomers form a mixed crystal when adsorbed onto the zeolite, therefore leaving an enantiomerically pure solution behind. We are using Material Studio Software from Biovia to study the enantiomeric interactions of the amino acid Glutamine in zeolite NaY to examine the potential of mixed crystal formation. Geometry optimization by molecular mechanics and annealing were performed to generate the lowest energy conformers for glutamine. The energetics of the conformers adsorbed onto NaY were studied by the Sorption algorithm as well as Molecular Dynamics and compared to the zeolite itself. Our results show that NaYis further stabilized by the adsorption of a single enantiomer of glutamine and even more when L and D enantiomers are adsorbed potentially inferring mixed crystal formation. As expected crowding the zeolite has a destabilizing effect. The use of an achiral medium for separation of enantiomers would also contribute to further our understanding of prebiotic life.

This document is currently not available here.

Share

COinS
 
Nov 23rd, 10:45 AM Nov 23rd, 11:30 AM

Enantiomeric Interactions of Glutamine in Zeolite NaY investigated by molecular simulations

236

The practice of separating enantiomers is a prevalent topic for the pharmaceutical industry as well as medicine to prevent detrimental side effects. The purpose of this study is to use zeolites as a vessel to separate enantiomers from one another. Zeolites, being achiral, would adsorb both L and D enantiomers equally well. However, enantiomeric separation would potentially be possible by starting with an enantiomerically enriched solution only if the adsorbed enantiomers form a mixed crystal when adsorbed onto the zeolite, therefore leaving an enantiomerically pure solution behind. We are using Material Studio Software from Biovia to study the enantiomeric interactions of the amino acid Glutamine in zeolite NaY to examine the potential of mixed crystal formation. Geometry optimization by molecular mechanics and annealing were performed to generate the lowest energy conformers for glutamine. The energetics of the conformers adsorbed onto NaY were studied by the Sorption algorithm as well as Molecular Dynamics and compared to the zeolite itself. Our results show that NaYis further stabilized by the adsorption of a single enantiomer of glutamine and even more when L and D enantiomers are adsorbed potentially inferring mixed crystal formation. As expected crowding the zeolite has a destabilizing effect. The use of an achiral medium for separation of enantiomers would also contribute to further our understanding of prebiotic life.